N-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide

C14H14N4O3S3 — CID 6599172

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2sc3ccccc3n12)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14N4O3S3/c19-12(15-9-5-6-24(20,21)8-9)7-22-13-16-17-14-18(13)10-3-1-2-4-11(10)23-14/h1-4,9H,5-8H2,(H,15,19)/t9-/m0/s1
InChIKeyCZFPZYBSKJKGJG-VIFPVBQESA-N
MW382.49 g/mol
LogP1.34
Rot. Bonds4

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (PubChem CID 6599172) has the molecular formula C14H14N4O3S3 and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
PubChem CID6599172
Molecular FormulaC14H14N4O3S3
Molecular Weight382.49 g/mol
Exact Mass382.02
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2sc3ccccc3n12)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14N4O3S3/c19-12(15-9-5-6-24(20,21)8-9)7-22-13-16-17-14-18(13)10-3-1-2-4-11(10)23-14/h1-4,9H,5-8H2,(H,15,19)/t9-/m0/s1
InChIKeyCZFPZYBSKJKGJG-VIFPVBQESA-N
XLogP1.34
TPSA93.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclopropyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612839
N-cyclopentyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2448279
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 7380638
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
N-cyclohexyl-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 51303458
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 7838123
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9320670
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40575918
N-(methylcarbamoyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 736625
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41183835
2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40972087

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide (CID 6599172) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is O=C(CSc1nnc2sc3ccccc3n12)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
The InChIKey is CZFPZYBSKJKGJG-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14N4O3S3/c19-12(15-9-5-6-24(20,21)8-9)7-22-13-16-17-14-18(13)10-3-1-2-4-11(10)23-14/h1-4,9H,5-8H2,(H,15,19)/t9-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide has a molecular weight of 382.49 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide is sourced from PubChem (CID 6599172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).